1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 775543
• 分子式: C17H25FN2O5S
• 平均质量: 388.4542032
• 单一同位素质量: 388.14682113
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCS(=O)(=O)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCS(=O)(=O)C)F
• InChI: InChI=1S/C17H25FN2O5S/c1-25-14-4-5-15(18)13(10-14)11-20-8-3-6-17(22,16(20)21)12-19-7-9-26(2,23)24/h4-5,10,19,22H,3,6-9,11-12H2,1-2H3
• InChIKey: SSCPQCXGYIZSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-(methylsulfonyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9751718
• LogD (pH = 7.4): -1.2578734
• Log P: -0.68167967
• 摩尔折射率: 95.2965 cm^3
• 极化性: 37.843834 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.86
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8